(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate

C20H26NO3S2+ — CID 123505305

IUPAC(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate
SMILESC=CC=C(SC)C(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1cccs1
InChIInChI=1S/C20H26NO3S2/c1-5-7-15(25-4)17(16-8-6-9-26-16)20(22)23-12-10-13-18-19(24-18)14(11-12)21(13,2)3/h5-9,12-14,17-19H,1,10-11H2,2-4H3/q+1
InChIKeyXOYNQCHYJVAXAN-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.56
Rot. Bonds6

About (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate

(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate (PubChem CID 123505305) has the molecular formula C20H26NO3S2+ and a molecular weight of 392.57 g/mol. Its IUPAC name is (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate.

Molecular Properties

Compound Name(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate
PubChem CID123505305
Molecular FormulaC20H26NO3S2+
Molecular Weight392.57 g/mol
Exact Mass392.13
IUPAC Name(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate
SMILESC=CC=C(SC)C(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1cccs1
InChIInChI=1S/C20H26NO3S2/c1-5-7-15(25-4)17(16-8-6-9-26-16)20(22)23-12-10-13-18-19(24-18)14(11-12)21(13,2)3/h5-9,12-14,17-19H,1,10-11H2,2-4H3/q+1
InChIKeyXOYNQCHYJVAXAN-UHFFFAOYSA-N
XLogP3.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate?
The IUPAC name of (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate (CID 123505305) is (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate.
What is the SMILES notation for (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate?
The canonical SMILES for (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate is C=CC=C(SC)C(C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1cccs1.
What is the InChIKey of (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate?
The InChIKey is XOYNQCHYJVAXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO3S2/c1-5-7-15(25-4)17(16-8-6-9-26-16)20(22)23-12-10-13-18-19(24-18)14(11-12)21(13,2)3/h5-9,12-14,17-19H,1,10-11H2,2-4H3/q+1.
What are the key properties of (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate?
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate has a molecular weight of 392.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-methylsulfanyl-2-thiophen-2-ylhexa-3,5-dienoate is sourced from PubChem (CID 123505305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).